Advances in civil and industrial engineering book series,
Journal Year:
2024,
Volume and Issue:
unknown, P. 33 - 71
Published: March 4, 2024
This
chapter
provides
a
thorough
overview
of
polymeric
energy
harvesting
materials
with
an
emphasis
on
their
critical
function
in
the
production
sustainable
energy.
It
sets
tone
for
by
underlining
importance
context
and
tracing
historical
development
this
sector.
explores
fundamentals
photovoltaic,
mechanical,
thermal
conversion
as
sources.
The
operating
principles,
uses,
most
recent
developments
variety
technologies,
including
piezoelectric
polymers,
triboelectric
nanogenerators,
electroactive
photovoltaic
are
thoroughly
examined.
covers
advanced
developments,
real-world
applications,
difficulties,
sustainability
issues,
emerging
trends
addition
to
discussing
key
material
attributes
harvesting.
study
offers
insightful
information
present
projected
state
materials.
Molecules,
Journal Year:
2024,
Volume and Issue:
29(2), P. 542 - 542
Published: Jan. 22, 2024
The
chemistry
of
conjugated
nitrodienes
is
becoming
increasingly
popular.
These
molecules
are
successfully
applied
in
cycloaddition
to
synthesize
six-membered
rings
Diels-Alder
reactions.
Nitrodienes
can
be
also
obtain
bis-compounds
[3+2]
cycloaddition.
Moreover,
the
presence
a
nitro
group
structure
provides
possibility
further
modification
products.
simplest
symmetrical
representative
(1E,3E)-1,4-dinitro-1,3-butadiene.
Although
first
mentions
compound
date
back
early
1950s,
has
not
yet
been
examined
thoroughly
enough.
Therefore,
this
article,
comprehensive
study
(1E,3E)-1,4-dinitro-1,3-butadiene
described.
For
purpose,
an
experimental
including
synthesis
process
as
well
evaluation
spectral
characteristics
conducted.
So
better
understand
properties
compound,
computational
reactivity
indices
based
on
MEDT
and
assessment
pharmacokinetics
biological
activity
according
ADME
PASS
methodologies
have
made.
On
basis,
some
future
application
trends
proposed.
Molecules,
Journal Year:
2024,
Volume and Issue:
29(21), P. 5066 - 5066
Published: Oct. 26, 2024
In
recent
times,
interest
in
the
chemistry
of
conjugated
nitrodienes
is
still
significantly
increasing.
particular,
application
these
compounds
as
building
blocks
to
obtain
heterocycles
a
popular
object
research.
Therefore,
continuation
our
research
devoted
topic
nitrodienes,
experimental
and
quantum-chemical
studies
cycloaddition
reaction
between
(1E,3E)-1,4-dinitro-1,3-butadiene
N-methyl
azomethine
ylide
have
been
investigated.
The
computational
results
present
that
tested
realized
through
pdr-type
polar
mechanism.
turn,
study
shows
course
this
cycloaddition,
only
one
product
form
1-methyl-3-(trans-2-nitrovinyl)-Δ3-pyrroline
created.
constitution
compound
has
confirmed
via
spectroscopic
methods.
Finally,
ADME
analysis
indicated
synthesized
Δ3-pyrroline
exhibits
biological
potential,
it
good
drug
candidate
according
Lipinski,
Veber
Egan
rules.
Nevertheless,
PASS
simulation
showed
weak
antimicrobial,
inhibitory
antagonist
properties.
Preliminary
silico
although
obtained
not
for
drug,
presence
nitrovinyl
moiety
its
structure
indicates
an
initial
basis
further
modifications.
ChemistrySelect,
Journal Year:
2025,
Volume and Issue:
10(5)
Published: Feb. 1, 2025
Abstract
The
nitrogen
containing
1,2,3‐benzotriazin‐4(3
H
)‐one
is
structurally
worthwhile
system
for
its
notable
applications
in
the
synthesis
of
N─
,
O
─
and
S─
heterocycles
bears
pivotal
significant
usage
pharmaceutical
industrial
chemicals.
Today
most
common
items
like
dyes,
cosmetics,
sanitizers,
insecticides
plastics
are
based
on
heterocyclic
moieties.
Different
starting
materials
used
industrially
formation
diverse
but
a
valuable
structure
to
prepare
numerous
products.
These
conversions
radiation
or
metal‐catalyzed
denitrogenation
annulation
type
reactions
provide
easy,
one‐step
atom‐economical
route.
vast
significance
their
cheap
make
this
subject
interesting
scientific
researchers
industrialists.
This
mini
review
summarizes
recent
developments
transformation
ring
various
other
structures
phenanthridinones,
isoquinolones,
coumarin‐1‐imines,
benzamides,
pyrroloquinazolinones,
indolin‐1‐ones,
1,2‐benzisoselenazol‐3(2
)‐ones
benzofuranones.
Some
emerging
drugs
ebselen,
losartan,
irbesartan,
luotonin
A,
deoxyvasicinone
mackinazolinone
have
been
successfully
synthesized
from
differently
substituted
benzotriazinones.
Bulletin of the Chemical Society of Japan,
Journal Year:
2023,
Volume and Issue:
96(10), P. 1099 - 1107
Published: Aug. 24, 2023
Abstract
A
molecular
design
system
of
small
organic
molecules
was
developed
to
realize
high
hole
mobility
in
the
amorphous
phase
by
using
random
forest
(RF)
technique
and
a
computer
simulation
method.
Since
there
no
accessible
datasets
mobilities
phase,
we
have
constructed
experimental
for
321
with
calculated
MO
energies
utilize
machine
learning
techniques
procedures.
RF
applied
datasets.
The
optimized
exhibited
correlation
coefficients
0.885
0.764
training
testing
datasets,
respectively.
modified
ChemTS
use
adapted
mobilities.
successive
conduction
(SC)
model
that
uses
ab
initio
orbital
(MO)
calculations
Marcus
theory
ensure
predicted
generated
were
verified
(the
order
10−2
cm2/Vs)
owing
highest
transfer
integral
lowest
reorganization
energy
theoretical
model.
programs
used
this
work
publicly
released
on
GitHub.
Optical and Quantum Electronics,
Journal Year:
2024,
Volume and Issue:
56(6)
Published: May 9, 2024
Abstract
In
this
study,
a
layer
of
isonicotinohydrazide
and
pyrene-based
Schiff
base
(PyMIs)
was
formed
on
the
front
side
p-Si
semiconductor
using
spin
coating
method,
an
Al/PyMIs/p-Si/Al
diode
fabricated.
The
I
-
V
characteristics
fabricated
were
measured
under
dark
from
20
to
100
mW/cm
2
illumination
intensities
for
both
forward
reverse
bias.
Diode
parameters,
including
saturation
current
(
$${I}_{0}$$
),
ideality
factor
n
barrier
height
$${\varphi
}_{b}$$
)
investigated
all
measurements
based
thermionic
emission
theory.
values
changed
2.51
2.05,
0.77
eV
0.86
as
light
intensity
increased
.
series
resistance
$${R}_{s}$$
modified
Norde’s
function
Cheung’s
functions.
An
analysis
$$log\left(
\right)
log\left(
\right)$$
plot
Al/PyMIs/p-Si
(MOmS)-type
specified
carrier
transport
domination
by
ohmic
conduction
in
lower
bias
regions,
space-charge-limited
(SCLC)
at
medium
regions
trap-charge
limit
(TCLC)
mechanism
higher
regions.
exhibited
typical
photodiode
behavior
with
increasing
9.13
×
10
−
6
A
1.05
4
A,
respectively.
Furthermore,
$$I-V$$
illuminated
also
studied,
they
indicated
that
could
operate
photovoltaic
regime.
Electronic Structure,
Journal Year:
2023,
Volume and Issue:
5(3), P. 033003 - 033003
Published: Aug. 22, 2023
Abstract
The
development
of
advanced
experimental
and
theoretical
methods
for
the
characterization
excitations
in
materials
enables
revisiting
established
concepts
that
are
sometimes
misleadingly
transferred
from
one
field
to
another
without
necessary
disclaimers.
This
is
precisely
situation
occurs
excitons
organic
materials:
different
states
matter
peculiarities
related
their
structural
arrangements
environment
may
substantially
alter
nature
photo-induced
excited
compared
inorganic
semiconductors
which
concept
an
exciton
was
originally
developed.
Adopting
examples
tetracene
perfluorotetracene,
this
review,
we
analyze
isolated
compounds
solution,
crystalline
materials,
melt.
Using
single
crystals
or
films
with
large
domains
polarization-resolved
optical
absorption
measurements,
thus
determination
energy
polarization
excitons.
These
experiments
complemented
by
state-of-the-art
first-principles
calculations
based
on
density-functional
theory
many-body
perturbation
theory.
employed
methodologies
offer
unprecedented
insight
into
response
systems,
allowing
us
clarify
single-particle
character
molecules
collective
electron–hole
pairs
aggregated
phases.
Our
results
reveal
turning
point
between
these
two
scenarios
quantum-mechanical
interactions
molecules:
when
wave-function
distributions
Coulomb
among
them
explicitly
described
adopted
scheme,
excitonic
transitions
can
be
captured.
Semi-classical
models
accounting
only
electrostatic
couplings
photo-activated
unable
reproduce
effects.
outcomes
work
a
deeper
understanding
both
perspectives.
Chemical Society Reviews,
Journal Year:
2023,
Volume and Issue:
52(24), P. 8599 - 8634
Published: Jan. 1, 2023
Azaphosphinines,
six-membered
heterocycles
containing
one
phosphorus
and
nitrogen
atom,
have
emerged
from
the
shadows
of
their
single
heteroatom-containing
analogues.
This
review
describes
synthesis
applications
these
unique
compounds.
ChemistrySelect,
Journal Year:
2025,
Volume and Issue:
10(12)
Published: March 1, 2025
Abstract
Herein,
a
series
of
picolinaldehyde‐based
materials
(
DMeP‐TFMP
)
were
synthesized,
via
the
decarboxylative
Suzuki
coupling
reaction
using
readily
accessible
2‐formyl‐6‐pyridinoic
acid,
to
investigate
their
nonlinear
optical
(NLO)
properties.
Various
spectroscopic
techniques
like
UV–vis,
FT‐IR,
¹H‐NMR,
and
¹
3
C‐NMR
employed
elucidate
molecular
structures
synthesized
chromophores.
Further,
density
functional
theory
(DFT)
time
dependent
(TD‐DFT)
calculations
at
M06/6‐311G
(d,p)
level
conducted
assess
frontier
orbitals
(FMOs),
absorption
properties,
insights.
The
DMeP
displayed
minimal
band
gap
(4.390
eV
among
studied
compounds
with
highest
bathochromic
shift
(340.476
nm).
states
(DOS)
transition
matrix
(TDM)
analyses
validated
charge
transitions
from
valance
conduction
band.
All
exhibited
enhanced
exciton
dissociation
rates
because
low
binding
energy
values
E
b
=
0.525
0.572
).
Furthermore,
electron‐hole
analysis
revealed
distribution
electron
hole
densities
across
different
atoms
in
compounds,
indicating
significant
creation
specific
atomic
sites.
notable
linear
polarizability
that
is,
(⟨α⟩
2.59
×
10⁻
2
‐3.62
esu
),
first
hyperpolarizability
β
tot
2.87
⁰−16.4
⁰
second
γ
1.93
⁵‐8.44
⁵
highlighting
potential
as
efficient
for
advanced
NLO
applications.